Ab initio characterization of the ion P2O+

被引：4

作者：

Aquino, AJA ^{[1
]}

Taylor, PR ^{[1
]}

机构：

[1] SAN DIEGO SUPERCOMP CTR,SAN DIEGO,CA 92186

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 249卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)01367-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structures, frequencies and thermochemistry of isomers of P2O+ and its parent neutral molecule have been calculated using multiconfigurational self-consistent field and augmented coupled-cluster techniques together with large basis sets of spdf and spdfg quality. Our results appear to be the best currently available. Whereas neutral P2O has a linear structure as the global minimum, the cyclic structure of P2O+ is predicted to be lower in energy than linear P2O+ by about 26 kcal/mol. Our calculations on neutral P2O, for which we obtain excellent agreement with experimental results, should provide a calibration of our P2O+ results. As expected, P2O+ dissociates preferentially to PO+ + P fragments.

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收藏

页码：130 / 135

页数：6

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